7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one

C26H24O7 — CID 142714408

IUPAC7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
SMILESCC(C)(C)c1ccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)cc1
InChIInChI=1S/C26H24O7/c1-26(2,3)16-7-4-14(5-8-16)13-32-17-11-20(29)22-21(12-17)33-25(24(31)23(22)30)15-6-9-18(27)19(28)10-15/h4-12,27-29,31H,13H2,1-3H3
InChIKeyCVDDDHHYEMTRCP-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.16
Rot. Bonds4

About 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one

7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one (PubChem CID 142714408) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
PubChem CID142714408
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
SMILESCC(C)(C)c1ccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)cc1
InChIInChI=1S/C26H24O7/c1-26(2,3)16-7-4-14(5-8-16)13-32-17-11-20(29)22-21(12-17)33-25(24(31)23(22)30)15-6-9-18(27)19(28)10-15/h4-12,27-29,31H,13H2,1-3H3
InChIKeyCVDDDHHYEMTRCP-UHFFFAOYSA-N
XLogP5.16
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
CID 44592398
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 174676079
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553

Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
The IUPAC name of 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one (CID 142714408) is 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
The canonical SMILES for 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one is CC(C)(C)c1ccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)cc1.
What is the InChIKey of 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
The InChIKey is CVDDDHHYEMTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O7/c1-26(2,3)16-7-4-14(5-8-16)13-32-17-11-20(29)22-21(12-17)33-25(24(31)23(22)30)15-6-9-18(27)19(28)10-15/h4-12,27-29,31H,13H2,1-3H3.
What are the key properties of 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one has a molecular weight of 448.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one is sourced from PubChem (CID 142714408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).